Information card for entry 4027484

Structure parameters

• Common name: iminosugars
• Formula: C21 H25 N3 O6
• Calculated formula: C21 H25 N3 O6
• SMILES: O1[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1[C@](N=N#N)(COCc1ccccc1)CO
• Title of publication: α-Geminal Dihydroxymethyl Piperidine and Pyrrolidine Iminosugars: Synthesis, Conformational Analysis, Glycosidase Inhibitory Activity, and Molecular Docking Studies
• Authors of publication: Nitin J. Pawar; Vijay Singh Parihar; Sanjay T. Chavan; Rakesh Joshi; Pranaya V. Joshi; Sushma G. Sabharwal; Vedavati G. Puranik; Dilip D. Dhavale
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7873 - 7882
• a: 8.4484 ± 0.0009 Å
• b: 5.7765 ± 0.0007 Å
• c: 20.541 ± 0.003 Å
• α: 90°
• β: 92.337 ± 0.003°
• γ: 90°
• Cell volume: 1001.6 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No